HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 29.633 | 5.969 | 21.621 | 90.00 | 121.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.948 | 6.132 | 21.618 | 90.00 | 121.81 | 90.00 | -2256.585 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 29.022 | 6.412 | 20.866 | 90.00 | 119.72 | 90.00 | -290048.010 kJ/mol | 2.32% | Download CIF |
| UMA | C2/c (15) | 29.685 | 6.530 | 21.458 | 90.00 | 119.60 | 90.00 | -2245.816 eV | 1.89% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.417 | 6.284 | 22.380 | 90.00 | 120.80 | 90.00 | -2259.684 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF Best | C2/c (15) | 30.019 | 6.049 | 21.333 | 90.00 | 121.24 | 90.00 | -290050.666 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.932 | 6.107 | 21.514 | 90.00 | 120.81 | 90.00 | -2247.822 eV | 0.69% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.